(1r,4r)-4-{[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 215208
• Molecular Formular: C30H33N5O6
• Molecular Mass: 559.61292
• Monoisotopic Mass: 559.2430838
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C30H33N5O6/c1-17(26(36)32-15-18-10-12-19(13-11-18)29(39)40)33-27(37)25(14-20-16-31-23-8-4-2-6-21(20)23)35-28(38)22-7-3-5-9-24(22)34-30(35)41/h2-9,16-19,25,31H,10-15H2,1H3,(H,32,36)(H,33,37)(H,34,41)(H,39,40)/t17-,18-,19-,25-/m0/s1
• InChIKey: ROBCLKBCTUIYKF-NUDCOPPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]propanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]propanamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164271118
• PubChem CID: 16405830

CALCULATED PROPERTIES

• Acid pKa: 4.2777357
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 2.3942902
• LogD (pH = 7.4): 0.66056323
• Log P: 3.6397018
• Molar Refractivity: 150.958 cm^3
• Polarizability: 58.277145 Å^3
• Polar Surface Area: 160.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds